N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 450518
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O3/c1-25-17-6-2-3-7-18(17)26-13-19(24)21-9-15-5-4-8-23(11-15)12-16-10-20-14-22-16/h2-3,6-7,10,14-15H,4-5,8-9,11-13H2,1H3,(H,20,22)(H,21,24)
• InChIKey: SLDWLTFDNIHZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1288401
• LogD (pH = 7.4): 0.37911618
• Log P: 0.76905864
• Molar Refractivity: 99.0034 cm^3
• Polarizability: 38.518333 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -1.72
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7